34308847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 9 9 9 10 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 8 13 15 30 17 31 24 29 11 8 14 8 10 11 10 15 16 33 12 18 19 14 20 21 17 22 34 23 25 35 26 36 27 37 28 38 23 39 40 25 26 41 42 28 43 44 32 45 46 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 2 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 10 33 9 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 3.3337 -1.6401 -4.2032 -2.987 0.2008 3.1811 1.1968 2.5167 -0.7833 0.5958 0.2547 -0.5954 4.7149 4.4438 -1.8513 -1.0142 -3.1502 -0.1495 -1.8449 5.9493 5.4455 -2.3131 -3.381 -2.2026 -0.9531 -2.6485 6.9231 6.6767 -4.3995 -1.3976 -4.8476 -5.0707 1.1396 -0.1929 0.8177 -2.2089 6.1487 5.2635 -2.4929 -4.3902 -0.6003 -3.6026 7.8855 7.4461 -4.7441 -4.6885 -1.2105 -0.5193 -2.2727 -5.7492 -5.1373 -4.1882 -4.7249 -4.8167 -6.1581 -0.2197 0.9533 1.8427 -3.9646 0.7541 0.5283 0.9379 0.4741 2.4381 1.9873 0.3624 -0.7744 -0.485 -0.018 1.9073 3.4136 2.3517 -1.662 -0.9591 -1.0647 -0.1365 3.8583 3.3272 -2.919 -2.7344 -2.0313 -1.1699 -0.7126 -3.7812 1.4105 0.6932 -4.6076 2.5233 3.8382 -1.5666 -0.2764 -1.424 0.2174 4.6178 3.6787 -3.4238 -2.1535 -1.6155 -0.8028 -4.1059 -2.7356 0.5381 2.062 1.9408 0.4954 0.8629 -0.1763 -4.3017 -5.6668 -4.4994 1.5362 -1.7089 -1.2078 -0.0888 2.6345 -0.9274 0.4033 0.2034 -0.0326 -0.2725 1.4731 1.0647 0.5387 -0.751 -0.7558 0.9373 -0.5091 0.0855 1.6566 0.8733 -1.7389 1.184 0.4608 0.29 -0.3018 1.2692 -0.1229 -1.4127 -0.0026 -3.0368 -0.6623 -1.0788 -1.046 1.5098 -0.3953 2.4201 1.8782 -2.7497 1.9392 0.658 -1.0639 1.7731 0.1151 -2.1745 0.9854 -0.1666 -3.6689 -3.0739 -3.4253 -1.2483 0.3797 -0.7339 -2.0719 -0.9661 -1.0349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 020B82EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 17549527961861895887 11578080 2 18198898296101568704 12597179 24 18127418843168057846 12633046 712 17560258929324228322 12788726 201 18260829345087346506 13692115 46 18271545137871586495 14117953 113 18340196480559802255 14674994 50 17346307245590778310 14713325 29 18411702062633430931 17492 54 17821999870891726389 19319366 153 17480860827670825161 19958102 18 18262515867270274326 20587220 17 17048270051297986385 20775438 99 17046507997814395775 21033648 144 18261387829029258052 21033650 10 17558830581783676928 23419403 2 17559103487846529129 23559900 14 18411976962912276888 244849 19 17631150026643879656 3383291 50 18412542089601486963 4144715 1 17539124370245809939 437815 12 18266735977518196039 4409770 3 18410579461619973235 5080951 261 18188749696998358470 563151 40 17914622644484758049 59755656 520 18194404394626039072 70251023 43 18118969332510967970 7237137 82 18259991491714977300 9896288 288 18128263281833009089 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 633.94 12.56 5.1 1.92 21.77 2.56 0.46 7.79 4.18 -11.64 0.03 0.1 -0.55 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.536 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 37 27 5 10 30 45 12 47 24 8 25 31 46 28 38 11 48 42 21 23 34 2 33 18 20 17 15 29 14 39 7 16 36 13 41 19 9 32 40 35 6 26 22 44 4 3 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 -0.18 11 0.47 12 0.09 13 0.04 14 0.23 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.28 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 0.06 8 0.33 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 8 13 14 rings 6 12 18 19 24 25 26 rings 6 13 14 20 21 27 28 rings 6 9 15 16 17 22 23 rings 32 0 0 0 1 1 0 0 1 1